HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 12.368 | 5.054 | 29.155 | 90.00 | 92.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.152 | 4.965 | 28.867 | 90.00 | 91.78 | 90.00 | -1202.613 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 12.124 | 4.960 | 28.004 | 90.00 | 94.95 | 90.00 | -147030.606 kJ/mol | 1.56% | Download CIF |
| UMA Best | P21/c (14) | 12.425 | 5.029 | 29.022 | 90.00 | 92.15 | 90.00 | -1199.051 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.145 | 4.404 | 32.117 | 90.00 | 96.44 | 90.00 | -1203.085 eV | 4.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.985 | 5.016 | 28.007 | 90.00 | 95.03 | 90.00 | -147030.581 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.158 | 5.232 | 28.235 | 90.00 | 93.23 | 90.00 | -1199.149 eV | 1.50% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.